Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Hysteresis in cavitation emissions during a ramped-then-deramped amplitude sonication: A theoretical and experimental investigation. [PDF]
Nonlinear DynZhang Y, Li S, Prentice P, Cammarano A.
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Advanced Science, EarlyView.ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan +8 more
wiley +1 more source
A hybrid feature selection framework combining Artificial Bee Colony and decision trees for CVD risk assessment. [PDF]
Sci RepPavithra V, Raja JE, Patil S.
europepmc +1 more source
Advanced Science, EarlyView.This study presents an anatomical landmark‐guided DRL framework for autonomous wireless capsule endoscopy navigation. Using a lightweight edge‐contour‐depth fusion module, it achieves over 97% coverage across diverse gastric anatomies. To ensure reliability, a two‐stage sim‐to‐real pipeline with an adaptive dynamic programming controller mitigates ...
Haoxuan Wu +16 more
wiley +1 more source
Enhancing Solid Solution Strengthening of TiZrNb Alloys via W and Cr Alloying: First-Principles Insights into Mechanical Properties. [PDF]
Materials (Basel)Sun Z +9 more
europepmc +1 more source
Advanced Science, EarlyView.We used a zinc oxide–carbon composite interlayer (ZnO@C) via the electron‐beam (e‐beam) irradiation method to fabricate a cost‐effective, high‐energy‐density, anode‐free solid‐state battery. Chemical anchoring between the ZnO and carbon enabled uniform nanoscale morphology, mitigating the high surface energy of the ZnO NPs.
Joonhyeok Park +16 more
wiley +1 more source
An Optimized Clustering Routing Algorithm for Wireless Sensor Networks Based on Spotted Hyena and Improved Energy-Efficient Non-Uniform Clustering. [PDF]
Sensors (Basel)Jia S, Jia S, Shao W, Li F.
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Zero Thermal Expansion and Local Structure in KxMnxFe2‐xMo3O12‐Based Materials
Advanced Science, EarlyView.Local structure engineering via ion insertion drives local structural transformation from low‐symmetry P21/a to high‐symmetry R‐3c, enhancing structural flexibility and realizing a transition from positive thermal expansion to wide‐temperature‐range zero thermal expansion in KxMnxFe2‐xMo3O12‐based materials.
Gongsen He +13 more
wiley +1 more source
Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches. [PDF]
ChemphyschemGoswami R, Jónsson H.
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